3-[[[4-[3-(dimethylamino)propoxy]-3-methoxyphenyl]methylamino]methyl]-1-(6-methylpyrimidin-4-yl)pyrrolidin-3-ol;hydrochloride

C23H36ClN5O3 — CID 171687643

IUPAC3-[[[4-[3-(dimethylamino)propoxy]-3-methoxyphenyl]methylamino]methyl]-1-(6-methylpyrimidin-4-yl)pyrrolidin-3-ol;hydrochloride
SMILESCOc1cc(CNCC2(O)CCN(c3cc(C)ncn3)C2)ccc1OCCCN(C)C.Cl
InChIInChI=1S/C23H35N5O3.ClH/c1-18-12-22(26-17-25-18)28-10-8-23(29,16-28)15-24-14-19-6-7-20(21(13-19)30-4)31-11-5-9-27(2)3;/h6-7,12-13,17,24,29H,5,8-11,14-16H2,1-4H3;1H
InChIKeyPFOHNXDLNXQHDM-UHFFFAOYSA-N
MW466.03 g/mol
LogP2.28
Rot. Bonds11

About 3-[[[4-[3-(dimethylamino)propoxy]-3-methoxyphenyl]methylamino]methyl]-1-(6-methylpyrimidin-4-yl)pyrrolidin-3-ol;hydrochloride

3-[[[4-[3-(dimethylamino)propoxy]-3-methoxyphenyl]methylamino]methyl]-1-(6-methylpyrimidin-4-yl)pyrrolidin-3-ol;hydrochloride (PubChem CID 171687643) has the molecular formula C23H36ClN5O3 and a molecular weight of 466.03 g/mol. Its IUPAC name is 3-[[[4-[3-(dimethylamino)propoxy]-3-methoxyphenyl]methylamino]methyl]-1-(6-methylpyrimidin-4-yl)pyrrolidin-3-ol;hydrochloride.

Molecular Properties

Compound Name3-[[[4-[3-(dimethylamino)propoxy]-3-methoxyphenyl]methylamino]methyl]-1-(6-methylpyrimidin-4-yl)pyrrolidin-3-ol;hydrochloride
PubChem CID171687643
Molecular FormulaC23H36ClN5O3
Molecular Weight466.03 g/mol
Exact Mass465.25
IUPAC Name3-[[[4-[3-(dimethylamino)propoxy]-3-methoxyphenyl]methylamino]methyl]-1-(6-methylpyrimidin-4-yl)pyrrolidin-3-ol;hydrochloride
SMILESCOc1cc(CNCC2(O)CCN(c3cc(C)ncn3)C2)ccc1OCCCN(C)C.Cl
InChIInChI=1S/C23H35N5O3.ClH/c1-18-12-22(26-17-25-18)28-10-8-23(29,16-28)15-24-14-19-6-7-20(21(13-19)30-4)31-11-5-9-27(2)3;/h6-7,12-13,17,24,29H,5,8-11,14-16H2,1-4H3;1H
InChIKeyPFOHNXDLNXQHDM-UHFFFAOYSA-N
XLogP2.28
TPSA82.98 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.03
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[[4-[3-(dimethylamino)propoxy]-3-methoxyphenyl]methylamino]methyl]-1-(6-methylpyrimidin-4-yl)pyrrolidin-3-ol;hydrochloride?
The IUPAC name of 3-[[[4-[3-(dimethylamino)propoxy]-3-methoxyphenyl]methylamino]methyl]-1-(6-methylpyrimidin-4-yl)pyrrolidin-3-ol;hydrochloride (CID 171687643) is 3-[[[4-[3-(dimethylamino)propoxy]-3-methoxyphenyl]methylamino]methyl]-1-(6-methylpyrimidin-4-yl)pyrrolidin-3-ol;hydrochloride.
What is the SMILES notation for 3-[[[4-[3-(dimethylamino)propoxy]-3-methoxyphenyl]methylamino]methyl]-1-(6-methylpyrimidin-4-yl)pyrrolidin-3-ol;hydrochloride?
The canonical SMILES for 3-[[[4-[3-(dimethylamino)propoxy]-3-methoxyphenyl]methylamino]methyl]-1-(6-methylpyrimidin-4-yl)pyrrolidin-3-ol;hydrochloride is COc1cc(CNCC2(O)CCN(c3cc(C)ncn3)C2)ccc1OCCCN(C)C.Cl.
What is the InChIKey of 3-[[[4-[3-(dimethylamino)propoxy]-3-methoxyphenyl]methylamino]methyl]-1-(6-methylpyrimidin-4-yl)pyrrolidin-3-ol;hydrochloride?
The InChIKey is PFOHNXDLNXQHDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35N5O3.ClH/c1-18-12-22(26-17-25-18)28-10-8-23(29,16-28)15-24-14-19-6-7-20(21(13-19)30-4)31-11-5-9-27(2)3;/h6-7,12-13,17,24,29H,5,8-11,14-16H2,1-4H3;1H.
What are the key properties of 3-[[[4-[3-(dimethylamino)propoxy]-3-methoxyphenyl]methylamino]methyl]-1-(6-methylpyrimidin-4-yl)pyrrolidin-3-ol;hydrochloride?
3-[[[4-[3-(dimethylamino)propoxy]-3-methoxyphenyl]methylamino]methyl]-1-(6-methylpyrimidin-4-yl)pyrrolidin-3-ol;hydrochloride has a molecular weight of 466.03 g/mol, XLogP of 2.28, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[4-[3-(dimethylamino)propoxy]-3-methoxyphenyl]methylamino]methyl]-1-(6-methylpyrimidin-4-yl)pyrrolidin-3-ol;hydrochloride is sourced from PubChem (CID 171687643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).